1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane

C22H20F26O — CID 175309033

IUPAC1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane
SMILESCCC(OC(CC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H20F26O/c1-5-9(7(3)11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)49-10(6-2)8(4)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h7-10H,5-6H2,1-4H3
InChIKeyMJSMEYQHFZGTKK-UHFFFAOYSA-N
MW794.35 g/mol
LogP11.31
Rot. Bonds16

About 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane

1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane (PubChem CID 175309033) has the molecular formula C22H20F26O and a molecular weight of 794.35 g/mol. Its IUPAC name is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane.

Molecular Properties

Compound Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane
PubChem CID175309033
Molecular FormulaC22H20F26O
Molecular Weight794.35 g/mol
Exact Mass794.11
IUPAC Name1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane
SMILESCCC(OC(CC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C22H20F26O/c1-5-9(7(3)11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)49-10(6-2)8(4)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h7-10H,5-6H2,1-4H3
InChIKeyMJSMEYQHFZGTKK-UHFFFAOYSA-N
XLogP11.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.35
LogP ≤ 511.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane with MolForge

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Related Compounds

1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-iodo-9-methyldodecane
CID 153324145
1,1,1,2,2,3,3,4,4,6,6,7,7,8,8,9,9,9-octadecafluoro-5-methylnonane
CID 87315468
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononane-3-thiol
CID 174993507
[5,5,6,6,7,7,8,8,9,9,10,10,11,11,12,12,12-heptadecafluoro-4-(1,1,2,2,3,3,4,4,5,5,6,6,6-tridecafluorohexyl)dodecan-3-yl] 2-methylprop-2-enoate
CID 123140049
2-ethoxycarbonyl-4,4,5,5,6,6,7,7,8,8,9,9,10,10,11,11,11-heptadecafluoro-3-methylundecanoic acid
CID 88657742
1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8-heptadecafluoro-10-(3,3,4,4,5,5,6,6,7,7,8,8,9,9,10,10,10-heptadecafluoro-2-methyldecoxy)-9-methyldecane
CID 175131695
10,10-diethoxy-1,1,1,2,2,3,3,4,4,5,5,6,6,7,7,8,8,9,9-nonadecafluorodecane
CID 57224801
1,1,1,2,3,3,4,4,5,5,6,6,7,7,8,8-hexadecafluoro-9-[3,3,4,4,5,5,6,6,7,7,8,8,9,10,10,10-hexadecafluoro-9-(trifluoromethyl)decan-2-yl]oxy-2-(trifluoromethyl)decane
CID 141408604
1,1,1,2,2,3,3,4,4,5,5-undecafluoro-7-iodo-6-methylhexadecane
CID 153324126
6-[(1S)-1-butoxyethoxy]-1,1,1,2,2,3,3,4,4,5,5-undecafluorohexane
CID 98454618
4,4,5,5,6,6,7,7,8,8,9,9,9-tridecafluorononan-3-yl prop-2-enoate
CID 175043248
1-(2-butan-2-yloxyphenyl)-3,3,4,4,5,5,6,6,7,7,8,8,8-tridecafluoro-2-methyloctan-1-ol
CID 162348223

Frequently Asked Questions

What is the IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane?
The IUPAC name of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane (CID 175309033) is 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane.
What is the SMILES notation for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane?
The canonical SMILES for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane is CCC(OC(CC)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)C(C)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane?
The InChIKey is MJSMEYQHFZGTKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20F26O/c1-5-9(7(3)11(23,24)13(27,28)15(31,32)17(35,36)19(39,40)21(43,44)45)49-10(6-2)8(4)12(25,26)14(29,30)16(33,34)18(37,38)20(41,42)22(46,47)48/h7-10H,5-6H2,1-4H3.
What are the key properties of 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane?
1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane has a molecular weight of 794.35 g/mol, XLogP of 11.31, 16 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,1,2,2,3,3,4,4,5,5,6,6-tridecafluoro-7-methyl-8-(5,5,6,6,7,7,8,8,9,9,10,10,10-tridecafluoro-4-methyldecan-3-yl)oxydecane is sourced from PubChem (CID 175309033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).